COMPOUND: C17661
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Entry
C17661 Compound
Name
Isodeoxycholate;
Isodeoxycholic acid;
7alpha,12alpha-Dihydroxy-5beta-cholanic acid;
7alpha,12alpha-Dihydroxycholanoic acid
Formula
C24H40O4
Exact mass
392.2927
Mol weight
392.572
Structure
Mol file
KCF file
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Brite
Lipids [BR:
br08002
]
ST Sterol lipids
ST04 Bile acids and derivatives
ST0401 C24 bile acids, alcohols, and derivatives
C17661 Isodeoxycholate
BRITE hierarchy
Other DBs
CAS:
566-17-6
PubChem:
96024004
ChEBI:
81256
LIPIDMAPS:
LMST04010049
NIKKAJI:
J363.678J
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All DBs
KCF data
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ATOM 28
1 C1x C 21.0049 -20.3792
2 C1x C 21.0049 -21.7838
3 C1x C 22.1988 -22.4860
4 C1y C 23.3925 -21.7838
5 C1z C 23.3925 -20.3792
6 C1x C 22.1988 -19.7472
7 C1x C 24.5864 -22.4860
8 C1y C 25.7100 -21.7838
9 C1y C 25.7100 -20.3792
10 C1y C 24.5864 -19.7472
11 C1y C 26.9038 -19.7472
12 C1z C 26.9038 -18.3427
13 C1y C 25.7100 -17.6404
14 C1x C 24.5864 -18.3427
15 C1x C 29.2213 -19.7472
16 C1x C 29.2213 -18.3427
17 C1y C 28.0977 -17.6404
18 C1c C 28.0977 -16.3763
19 C1a C 27.0448 -14.9022
20 C1b C 29.2213 -15.6741
21 C1b C 30.4151 -16.3763
22 C6a C 31.6090 -15.6741
23 O6a O 32.7326 -16.3763
24 C1a C 23.3925 -19.0449
25 C1a C 26.9038 -17.0084
26 O6a O 31.6090 -14.3398
27 O1a O 26.9038 -22.4860
28 O1a O 25.6912 -16.2360
BOND 31
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 5 10 1
12 9 11 1
13 11 12 1
14 12 13 1
15 13 14 1
16 10 14 1
17 11 15 1
18 15 16 1
19 16 17 1
20 12 17 1
21 17 18 1
22 18 19 1 #Down
23 18 20 1
24 20 21 1
25 21 22 1
26 22 23 1
27 5 24 1 #Up
28 12 25 1 #Up
29 22 26 2
30 8 27 1 #Down
31 13 28 1 #Down
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